[3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C66H70O33 — CID 163157985

About [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163157985) has the molecular formula C66H70O33 and a molecular weight of 1391.25 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163157985
• Molecular Formula: C66H70O33
• Molecular Weight: 1391.25 g/mol
• Exact Mass: 1390.38
• IUPAC Name: [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(O)c3c(c2)OC(c2cc(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c(O)c(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c2)C(OC2OC(CO)C(O)C(O)C2O)=C3)C(O)C(O)C1O
• InChI: InChI=1S/C66H70O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-71,75-87H,24-27H2
• InChIKey: PWOSXVFGOXFNAI-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 526.11 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.25
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 163157985) is [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(O)c3c(c2)OC(c2cc(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c(O)c(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c2)C(OC2OC(CO)C(O)C(O)C2O)=C3)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is PWOSXVFGOXFNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-71,75-87H,24-27H2.

What are the key properties of [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1391.25 g/mol, XLogP of -2.17, 22 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163157985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).